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Details

Stereochemistry ABSOLUTE
Molecular Formula C32H35N3O12S
Molecular Weight 685.698
Optical Activity UNSPECIFIED
Defined Stereocenters 5 / 5
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of (2S,3S,4S,5R,6R)-6-(2-(5-(2,4-DIOXOPYRIMIDIN-1-YL)-3-(6-(METHANESULFONAMIDO)-2-NAPHTHYL)-2-METHOXY-PHENYL)-2-METHYL-PROPOXY)-3,4,5-TRIHYDROXY-TETRAHYDROPYRAN-2-CARBOXYLIC ACID

SMILES

COC1=C(C=C(C=C1C2=CC3=CC=C(NS(C)(=O)=O)C=C3C=C2)N4C=CC(=O)NC4=O)C(C)(C)CO[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(O)=O

InChI

InChIKey=DNGLNVIVZUAHKX-ZLBJCVPKSA-N
InChI=1S/C32H35N3O12S/c1-32(2,15-46-30-26(39)24(37)25(38)28(47-30)29(40)41)22-14-20(35-10-9-23(36)33-31(35)42)13-21(27(22)45-3)18-6-5-17-12-19(34-48(4,43)44)8-7-16(17)11-18/h5-14,24-26,28,30,34,37-39H,15H2,1-4H3,(H,40,41)(H,33,36,42)/t24-,25-,26+,28-,30+/m0/s1

HIDE SMILES / InChI

Molecular Formula C32H35N3O12S
Molecular Weight 685.698
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 5 / 5
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Sat Dec 16 14:52:17 UTC 2023
Edited
by admin
on Sat Dec 16 14:52:17 UTC 2023
Record UNII
T7M54RGB6J
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
(2S,3S,4S,5R,6R)-6-(2-(5-(2,4-DIOXOPYRIMIDIN-1-YL)-3-(6-(METHANESULFONAMIDO)-2-NAPHTHYL)-2-METHOXY-PHENYL)-2-METHYL-PROPOXY)-3,4,5-TRIHYDROXY-TETRAHYDROPYRAN-2-CARBOXYLIC ACID
Systematic Name English
DASABUVIR METABOLITE M3
Common Name English
Code System Code Type Description
PUBCHEM
156613866
Created by admin on Sat Dec 16 14:52:18 UTC 2023 , Edited by admin on Sat Dec 16 14:52:18 UTC 2023
PRIMARY
FDA UNII
T7M54RGB6J
Created by admin on Sat Dec 16 14:52:18 UTC 2023 , Edited by admin on Sat Dec 16 14:52:18 UTC 2023
PRIMARY
Related Record Type Details
PARENT -> METABOLITE
FECAL; PLASMA; URINE